PC-Compounds ::= {
{
id {
id cid 23930866
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
11,
18,
11,
21,
19,
56,
20,
20,
23,
52,
24,
25,
59,
24,
26,
9,
10,
13,
31,
11,
12,
32,
14,
15,
16,
33,
17,
34,
35,
18,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
19,
46,
47,
20,
48,
49,
22,
50,
51,
53,
54,
55,
24,
57,
58,
26,
27,
28,
29,
60,
30,
61,
30,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 2,
bottom 9,
below 33,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 117619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 101869, 10, -4 },
{ 98819, 10, -4 },
{ 85719, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 95719, 10, -4 },
{ 117619, 10, -4 },
{ 123819, 10, -4 },
{ 117619, 10, -4 },
{ 113819, 10, -4 },
{ 107619, 10, -4 },
{ 101419, 10, -4 },
{ 101419, 10, -4 },
{ 107619, 10, -4 },
{ 113819, 10, -4 },
{ 87869, 10, -4 },
{ 87869, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 64519, 10, -4 },
{ 57249, 10, -4 },
{ 59519, 10, -4 },
{ 67988, 10, -4 },
{ 95719, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 4375, 10, -4 },
{ -12946, 10, -4 },
{ -38927, 10, -4 },
{ 30355, 10, -4 },
{ 21695, 10, -4 },
{ 38403, 10, -4 },
{ 22308, 10, -4 },
{ 4375, 10, -4 },
{ -4286, 10, -4 },
{ 4375, 10, -4 },
{ -4286, 10, -4 },
{ -12946, 10, -4 },
{ 13035, 10, -4 },
{ 4375, 10, -4 },
{ 14375, 10, -4 },
{ -5625, 10, -4 },
{ -21606, 10, -4 },
{ 13035, 10, -4 },
{ -30266, 10, -4 },
{ 21695, 10, -4 },
{ -12946, 10, -4 },
{ -21606, 10, -4 },
{ 30355, 10, -4 },
{ 30355, 10, -4 },
{ 35355, 10, -4 },
{ 25355, 10, -4 },
{ 40355, 10, -4 },
{ 20355, 10, -4 },
{ 35355, 10, -4 },
{ 25355, 10, -4 },
{ 11736, 10, -4 },
{ -4286, 10, -4 },
{ -9655, 10, -4 },
{ -16931, 10, -4 },
{ -8961, 10, -4 },
{ 18404, 10, -4 },
{ -1825, 10, -4 },
{ 4375, 10, -4 },
{ 10575, 10, -4 },
{ 14375, 10, -4 },
{ 20575, 10, -4 },
{ 14375, 10, -4 },
{ -5625, 10, -4 },
{ -11825, 10, -4 },
{ -5625, 10, -4 },
{ -17621, 10, -4 },
{ -25591, 10, -4 },
{ -34252, 10, -4 },
{ -26281, 10, -4 },
{ -684, 10, -3 },
{ -10825, 10, -4 },
{ 16326, 10, -4 },
{ -18506, 10, -4 },
{ -26976, 10, -4 },
{ -24706, 10, -4 },
{ -44296, 10, -4 },
{ 32476, 10, -4 },
{ 36461, 10, -4 },
{ 44296, 10, -4 },
{ 46555, 10, -4 },
{ 14155, 10, -4 },
{ 38455, 10, -4 },
{ 22255, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
11,
25,
25,
26,
27,
28,
29
},
aid2 {
24,
25,
24,
26,
31,
12,
2,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 604, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07B38000000000000000000000000000001600000003040
0000000000005801F000001E00100800000F0CF1970733D8B6C99600A8012772740282882DA132
A00999A07874D89A78A2C09995B760086C9602DCC9A790E0780F80000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-e
thoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-e
thoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzim
idazol-2-ylmethyl)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydr
o-2H-pyran-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-e
thoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-e
thoxy-3-(3-oxidanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-butyl-2-e
thoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H33N3O4/c1-5-29-22-15(9-8-12-27)16(23(2,3)4)13
-19(30-22)21(28)24-14-20-25-17-10-6-7-11-18(17)26-20/h6-7,10-11,13,15-16,22,27
H,5,8-9,12,14H2,1-4H3,(H,24,28)(H,25,26)/t15-,16+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKBCFDFOYKJOPF-ZMPRRUGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.24710654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H33N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1C(C(C=C(O1)C(=O)NCC2=NC3=CC=CC=C3N2)C(C)(C)C)CCCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCC2=NC3=CC=CC=C3N2)C(C)
(C)C)CCCO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 965, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.24710654"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}